Structure of PDB 6b0j Chain B Binding Site BS03

Receptor Information

>6b0j Chain B (length=451) Species: 53246 (Pseudoalteromonas)

QKPNIILIVADDLGYADVGFNGSKDIITPNIDDLAKSGTSFSDAYVAHPF
SGPSRAALMTGRYPHKIGSQFNLPTRGSNVGVPTDAKFISKLLNENNYFT
GALGKWHMGDTPQHHPNKRGFDEYYGFLGGGHNYFPDQYQPQYKKQKAQG
LKNIFEYITPLEHNGKEVKETQYITDALSREAVNFVDKAVNKKHPFFLYL
AYNAPHTPLQAKDEDMAMFPNIKNKDRKTYAGMVYAVDRGVGKLVEALKK
NNQYDNTLIVFMSDNGGKLSKGANNFPLKAGKGSTQEGGFRVPMLFHWPK
HVPAGKRFSHPVSALDLYPTFAALAGAKVEENQHLDGTNMWPAFIKNENP
HKDEPIYALRHRKGYSDAAIRMNQWKALKVNQQPWQLFNIENDISEKHDV
SKSNKALLTDMVREMEKWSWDNQQPSWFHETTEGVNWRLDAMPRFDKTFK
T

Ligand information

• Ligand ID: G4S
• InChI: InChI=1S/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5+,6-/m1/s1
• InChIKey: LOTQRUGOUKUSEY-DGPNFKTASA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)OS(=O)(=O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O
  ACDLabs 10.04: O=S(=O)(O)OC1C(OC(O)C(O)C1O)CO
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)OS(=O)(=O)O)O
  CACTVS 3.341: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[S](O)(=O)=O
• Formula: C6 H12 O9 S
• Name: 4-O-sulfo-beta-D-galactopyranose;
  4-O-sulfo-beta-D-galactose;
  4-O-sulfo-D-galactose;
  4-O-sulfo-galactose
• DrugBank: DB02837
• ZINC: ZINC000005829864
• PDB chain: 6b0j Chain F Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6b0j The Molecular Basis of Polysaccharide Sulfatase Activity and a Nomenclature for Catalytic Subsites in this Class of Enzyme.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): R387 K390 H456
• Binding residue (residue number reindexed from 1): R360 K363 H429
• Annotation score: 1

External links

• PDB: RCSB:6b0j, PDBe:6b0j, PDBj:6b0j
• PDBsum: 6b0j
• PubMed: 29681469